(4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid

C15H16O5 — CID 169491480

IUPAC(4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid
SMILESC/C(=C/c1cc([C@@H]2CC=C(C(=O)O)CC2)co1)C(=O)O
InChIInChI=1S/C15H16O5/c1-9(14(16)17)6-13-7-12(8-20-13)10-2-4-11(5-3-10)15(18)19/h4,6-8,10H,2-3,5H2,1H3,(H,16,17)(H,18,19)/b9-6-/t10-/m1/s1
InChIKeyQOYLXSSNAZJJDH-ABRRARGCSA-N
MW276.29 g/mol
LogP3.05
Rot. Bonds4

About (4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid

(4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid (PubChem CID 169491480) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid
PubChem CID169491480
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid
SMILESC/C(=C/c1cc([C@@H]2CC=C(C(=O)O)CC2)co1)C(=O)O
InChIInChI=1S/C15H16O5/c1-9(14(16)17)6-13-7-12(8-20-13)10-2-4-11(5-3-10)15(18)19/h4,6-8,10H,2-3,5H2,1H3,(H,16,17)(H,18,19)/b9-6-/t10-/m1/s1
InChIKeyQOYLXSSNAZJJDH-ABRRARGCSA-N
XLogP3.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Isoamyl 3-(2-furan)propionate
CID 538506
3-(5-Methyl-2-furyl)butanal
CID 3578033
Furanogermenone
CID 6439596
Isofuranodiene
CID 636458
(-)-Hardwickiic acid
CID 15559629
Bipinnatin J
CID 5470115
3-(5-Phenylfuran-2-yl)propanoic acid
CID 593970
3-(5-Formyl-2-furyl)benzoic acid
CID 612216
(12E,20Z,18S)-8-Hydroxyvariabilin
CID 54726845
(+)-Hardwickiic Acid
CID 15559627
(5alpha,8alpha,9R,10beta)-15,16-Epoxycleroda-3,13(16),14-trien-17-oic acid
CID 14262571
(1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 23872147

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid (CID 169491480) is (4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid is C/C(=C/c1cc([C@@H]2CC=C(C(=O)O)CC2)co1)C(=O)O.
What is the InChIKey of (4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid?
The InChIKey is QOYLXSSNAZJJDH-ABRRARGCSA-N. The full InChI is InChI=1S/C15H16O5/c1-9(14(16)17)6-13-7-12(8-20-13)10-2-4-11(5-3-10)15(18)19/h4,6-8,10H,2-3,5H2,1H3,(H,16,17)(H,18,19)/b9-6-/t10-/m1/s1.
What are the key properties of (4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid?
(4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-[(Z)-2-carboxyprop-1-enyl]furan-3-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 169491480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).